1-N,3-dimethyl-1-N-[2-(1H-pyrrol-2-yl)ethyl]butane-1,3-diamine

C12H23N3 — CID 115200886

IUPAC1-N,3-dimethyl-1-N-[2-(1H-pyrrol-2-yl)ethyl]butane-1,3-diamine
SMILESCN(CCc1ccc[nH]1)CCC(C)(C)N
InChIInChI=1S/C12H23N3/c1-12(2,13)7-10-15(3)9-6-11-5-4-8-14-11/h4-5,8,14H,6-7,9-10,13H2,1-3H3
InChIKeySKEBDVZGIAXSLY-UHFFFAOYSA-N
MW209.34 g/mol
LogP1.62
Rot. Bonds6

About 1-N,3-dimethyl-1-N-[2-(1H-pyrrol-2-yl)ethyl]butane-1,3-diamine

1-N,3-dimethyl-1-N-[2-(1H-pyrrol-2-yl)ethyl]butane-1,3-diamine (PubChem CID 115200886) has the molecular formula C12H23N3 and a molecular weight of 209.34 g/mol. Its IUPAC name is 1-N,3-dimethyl-1-N-[2-(1H-pyrrol-2-yl)ethyl]butane-1,3-diamine.

Molecular Properties

Compound Name1-N,3-dimethyl-1-N-[2-(1H-pyrrol-2-yl)ethyl]butane-1,3-diamine
PubChem CID115200886
Molecular FormulaC12H23N3
Molecular Weight209.34 g/mol
Exact Mass209.19
IUPAC Name1-N,3-dimethyl-1-N-[2-(1H-pyrrol-2-yl)ethyl]butane-1,3-diamine
SMILESCN(CCc1ccc[nH]1)CCC(C)(C)N
InChIInChI=1S/C12H23N3/c1-12(2,13)7-10-15(3)9-6-11-5-4-8-14-11/h4-5,8,14H,6-7,9-10,13H2,1-3H3
InChIKeySKEBDVZGIAXSLY-UHFFFAOYSA-N
XLogP1.62
TPSA45.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N',2,2-trimethyl-N'-[2-(1H-pyrrol-2-yl)ethyl]butane-1,4-diamine
CID 115205056
2-methyl-5-(1H-pyrrol-2-yl)pentan-2-amine
CID 116925231
2,2,2-trifluoro-N-methyl-N-[2-(1H-pyrrol-2-yl)ethyl]ethanamine
CID 115258110
1-N-methyl-1-N-[2-(1H-pyrrol-2-yl)ethyl]propane-1,2-diamine
CID 115196941
1-N,2-N,2-trimethyl-2-N-[2-(1H-pyrrol-2-yl)ethyl]propane-1,2-diamine
CID 115133017
N-[[1-(aminomethyl)cyclopropyl]methyl]-N-methyl-2-(1H-pyrrol-2-yl)ethanamine
CID 115244397
N-methyl-2-piperidin-3-yl-N-[2-(1H-pyrrol-2-yl)ethyl]ethanamine
CID 115211459
methyl-[2-(1H-pyrrol-2-yl)ethyl]cyanamide
CID 117043502
3-amino-N-methyl-N-[2-(1H-pyrrol-2-yl)ethyl]propanamide
CID 115153081
N-methyl-4-[[methyl-[2-(1H-pyrrol-2-yl)ethyl]amino]methyl]cyclohexan-1-amine
CID 115213747
3-methyl-3-N-[2-(1H-pyrrol-2-yl)ethyl]butane-1,3-diamine
CID 115134941
1-N,4-N-dimethyl-4-N-[2-(1H-pyrrol-2-yl)ethyl]benzene-1,4-diamine
CID 117041478

Frequently Asked Questions

What is the IUPAC name of 1-N,3-dimethyl-1-N-[2-(1H-pyrrol-2-yl)ethyl]butane-1,3-diamine?
The IUPAC name of 1-N,3-dimethyl-1-N-[2-(1H-pyrrol-2-yl)ethyl]butane-1,3-diamine (CID 115200886) is 1-N,3-dimethyl-1-N-[2-(1H-pyrrol-2-yl)ethyl]butane-1,3-diamine.
What is the SMILES notation for 1-N,3-dimethyl-1-N-[2-(1H-pyrrol-2-yl)ethyl]butane-1,3-diamine?
The canonical SMILES for 1-N,3-dimethyl-1-N-[2-(1H-pyrrol-2-yl)ethyl]butane-1,3-diamine is CN(CCc1ccc[nH]1)CCC(C)(C)N.
What is the InChIKey of 1-N,3-dimethyl-1-N-[2-(1H-pyrrol-2-yl)ethyl]butane-1,3-diamine?
The InChIKey is SKEBDVZGIAXSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3/c1-12(2,13)7-10-15(3)9-6-11-5-4-8-14-11/h4-5,8,14H,6-7,9-10,13H2,1-3H3.
What are the key properties of 1-N,3-dimethyl-1-N-[2-(1H-pyrrol-2-yl)ethyl]butane-1,3-diamine?
1-N,3-dimethyl-1-N-[2-(1H-pyrrol-2-yl)ethyl]butane-1,3-diamine has a molecular weight of 209.34 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-dimethyl-1-N-[2-(1H-pyrrol-2-yl)ethyl]butane-1,3-diamine is sourced from PubChem (CID 115200886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).